3-amino-N-(cyclobutylmethyl)-4-fluoro-5-methylbenzenesulfonamide

C12H17FN2O2S — CID 115421211

IUPAC3-amino-N-(cyclobutylmethyl)-4-fluoro-5-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC2CCC2)cc(N)c1F
InChIInChI=1S/C12H17FN2O2S/c1-8-5-10(6-11(14)12(8)13)18(16,17)15-7-9-3-2-4-9/h5-6,9,15H,2-4,7,14H2,1H3
InChIKeyDUTDIDTVPVFMKI-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.79
Rot. Bonds4

About 3-amino-N-(cyclobutylmethyl)-4-fluoro-5-methylbenzenesulfonamide

3-amino-N-(cyclobutylmethyl)-4-fluoro-5-methylbenzenesulfonamide (PubChem CID 115421211) has the molecular formula C12H17FN2O2S and a molecular weight of 272.34 g/mol. Its IUPAC name is 3-amino-N-(cyclobutylmethyl)-4-fluoro-5-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(cyclobutylmethyl)-4-fluoro-5-methylbenzenesulfonamide
PubChem CID115421211
Molecular FormulaC12H17FN2O2S
Molecular Weight272.34 g/mol
Exact Mass272.10
IUPAC Name3-amino-N-(cyclobutylmethyl)-4-fluoro-5-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC2CCC2)cc(N)c1F
InChIInChI=1S/C12H17FN2O2S/c1-8-5-10(6-11(14)12(8)13)18(16,17)15-7-9-3-2-4-9/h5-6,9,15H,2-4,7,14H2,1H3
InChIKeyDUTDIDTVPVFMKI-UHFFFAOYSA-N
XLogP1.79
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-amino-N-(cyclobutylmethyl)-4-fluoro-5-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-N-(cyclopentylmethyl)-4,5-dimethylbenzenesulfonamide
CID 43370956
3-amino-4-fluoro-5-methyl-N-[(2-methylcyclohexyl)methyl]benzenesulfonamide
CID 115421485
3-amino-4-fluoro-5-methyl-N-[(1-methylpiperidin-2-yl)methyl]benzenesulfonamide
CID 115421493
3-amino-5-chloro-N-(cyclohexylmethyl)-4-methylbenzenesulfonamide
CID 43371503
3-amino-N-(2,2-dimethylpropyl)-4-fluoro-5-methylbenzenesulfonamide
CID 115421409
3-amino-4-fluoro-N-[3-(2-hydroxyethoxy)propyl]-5-methylbenzenesulfonamide
CID 106308683
3-amino-N-[2-(dimethylamino)ethyl]-4-fluoro-5-methylbenzenesulfonamide
CID 113306253
3-amino-4-fluoro-5-methyl-N-[2-(methylsulfamoyl)ethyl]benzenesulfonamide
CID 106333389
3-amino-N-(cyclopentylmethyl)-4-ethylbenzenesulfonamide
CID 43370862
3-amino-N-[(4-bromophenyl)methyl]-4-fluoro-5-methylbenzenesulfonamide
CID 115421126
2-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 115421255
3-amino-4-fluoro-5-methyl-N-(2-methylbutyl)benzenesulfonamide
CID 115421550

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(cyclobutylmethyl)-4-fluoro-5-methylbenzenesulfonamide?
The IUPAC name of 3-amino-N-(cyclobutylmethyl)-4-fluoro-5-methylbenzenesulfonamide (CID 115421211) is 3-amino-N-(cyclobutylmethyl)-4-fluoro-5-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(cyclobutylmethyl)-4-fluoro-5-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-(cyclobutylmethyl)-4-fluoro-5-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NCC2CCC2)cc(N)c1F.
What is the InChIKey of 3-amino-N-(cyclobutylmethyl)-4-fluoro-5-methylbenzenesulfonamide?
The InChIKey is DUTDIDTVPVFMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2S/c1-8-5-10(6-11(14)12(8)13)18(16,17)15-7-9-3-2-4-9/h5-6,9,15H,2-4,7,14H2,1H3.
What are the key properties of 3-amino-N-(cyclobutylmethyl)-4-fluoro-5-methylbenzenesulfonamide?
3-amino-N-(cyclobutylmethyl)-4-fluoro-5-methylbenzenesulfonamide has a molecular weight of 272.34 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(cyclobutylmethyl)-4-fluoro-5-methylbenzenesulfonamide is sourced from PubChem (CID 115421211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).